2-{5-[2-(dimethylamino)phenyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 545225
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(nc(nn1CCO)CC(=O)N)c1c(N(C)C)cccc1
• Canonical SMILES: OCCn1nc(nc1c1ccccc1N(C)C)CC(=O)N
• InChI: InChI=1S/C14H19N5O2/c1-18(2)11-6-4-3-5-10(11)14-16-13(9-12(15)21)17-19(14)7-8-20/h3-6,20H,7-9H2,1-2H3,(H2,15,21)
• InChIKey: BIWHVBCFUXRILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(dimethylamino)phenyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[2-(dimethylamino)phenyl]-1-(2-hydroxyethyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[2-(dimethylamino)phenyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.299143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.78123236
• LogD (pH = 7.4): 0.78742427
• Log P: 0.7875038
• 摩尔折射率: 102.7487 cm^3
• 极化性: 30.4678 Å^3
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.46
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 6